9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

C34H58N6 — CID 140888829

IUPAC9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CNC2CNCC(N3C4CCCCC4C4C5C6CCCCC6N(C6CNCC7NCCCC76)C5CCC43)C2C1
InChIInChI=1S/C34H58N6/c1-3-11-27-23(7-1)33-29(39(27)31-19-35-17-25-21(31)9-5-15-37-25)13-14-30-34(33)24-8-2-4-12-28(24)40(30)32-20-36-18-26-22(32)10-6-16-38-26/h21-38H,1-20H2
InChIKeyBRUNFYSSGWQMLO-UHFFFAOYSA-N
MW550.88 g/mol
LogP3.18
Rot. Bonds2

About 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888829) has the molecular formula C34H58N6 and a molecular weight of 550.88 g/mol. Its IUPAC name is 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888829
Molecular FormulaC34H58N6
Molecular Weight550.88 g/mol
Exact Mass550.47
IUPAC Name9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CNC2CNCC(N3C4CCCCC4C4C5C6CCCCC6N(C6CNCC7NCCCC76)C5CCC43)C2C1
InChIInChI=1S/C34H58N6/c1-3-11-27-23(7-1)33-29(39(27)31-19-35-17-25-21(31)9-5-15-37-25)13-14-30-34(33)24-8-2-4-12-28(24)40(30)32-20-36-18-26-22(32)10-6-16-38-26/h21-38H,1-20H2
InChIKeyBRUNFYSSGWQMLO-UHFFFAOYSA-N
XLogP3.18
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.88
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888829) is 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.
What is the SMILES notation for 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is C1CNC2CNCC(N3C4CCCCC4C4C5C6CCCCC6N(C6CNCC7NCCCC76)C5CCC43)C2C1.
What is the InChIKey of 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is BRUNFYSSGWQMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N6/c1-3-11-27-23(7-1)33-29(39(27)31-19-35-17-25-21(31)9-5-15-37-25)13-14-30-34(33)24-8-2-4-12-28(24)40(30)32-20-36-18-26-22(32)10-6-16-38-26/h21-38H,1-20H2.
What are the key properties of 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 550.88 g/mol, XLogP of 3.18, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-5-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).